N-[(Z)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2-cyanoacetamide
Formula:C16H9N3O2F6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2-cyanoacetamide is a drug-like molecule.
| MolName | N-[(Z)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2-cyanoacetamide |
| MolecularFormula | C16H9N3O2F6 |
| Smiles | N#CCC(N/N=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)=O |
| InChI | InChI=1S/C16H9F6N3O2/c17-15(18,19)10-5-9(6-11(7-10)16(20,21)22)13-2-1-12(27-13)8-24-25-14(26)3-4-23/h1-2,5-8H,3H2,(H,25,26) |
| InChIK | QYFLJVIBEZHGEG-UHFFFAOYSA-N |
| TotalMolweight | 389.254 |
| Molweight | 389.254 |
| MonoisotopicMass | 389.059895 |
| CLogP | 4.0933 |
| CLogS | -5.985 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 271.07 |
| Relative PSA | 0.23492 |
| PolarSurfaceArea | 78.39 |
| Druglikeness | -7.9753 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| StereoCon |
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1 - N-[(Z)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2-cyanoacetamide | 2 - N-[(Z)-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2-cyanoacetamide
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